REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1edm_1_B DATA FIRST_RESID 46 DATA SEQUENCE VDGDQcESNP cLNGGScKDD INSYEcWcPF GFEGKNcEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 46 V HA 0.000 nan 4.120 nan 0.000 0.244 46 V C 0.000 176.100 176.094 0.011 0.000 1.182 46 V CA 0.000 62.305 62.300 0.008 0.000 1.235 46 V CB 0.000 31.828 31.823 0.008 0.000 1.184 47 D N 1.922 122.330 120.400 0.013 0.000 2.389 47 D HA 0.535 5.175 4.640 0.000 0.000 0.247 47 D C 0.514 176.824 176.300 0.018 0.000 1.128 47 D CA 1.424 55.434 54.000 0.017 0.000 0.884 47 D CB 1.227 42.039 40.800 0.019 0.000 1.194 47 D HN 0.969 nan 8.370 nan 0.000 0.441 48 G N 1.870 110.682 108.800 0.020 0.000 2.525 48 G HA2 0.189 4.149 3.960 0.000 0.000 0.287 48 G HA3 0.189 4.149 3.960 0.000 0.000 0.287 48 G C -0.541 174.373 174.900 0.024 0.000 1.350 48 G CA -0.481 44.630 45.100 0.018 0.000 1.039 48 G HN 0.552 nan 8.290 nan 0.000 0.513 49 D N -0.769 119.642 120.400 0.018 0.000 2.456 49 D HA 0.269 4.909 4.640 0.000 0.000 0.219 49 D C 0.992 177.302 176.300 0.016 0.000 1.126 49 D CA -0.378 53.632 54.000 0.017 0.000 0.890 49 D CB 1.349 42.151 40.800 0.004 0.000 1.025 49 D HN 0.126 nan 8.370 nan 0.000 0.511 50 Q N 1.557 121.387 119.800 0.049 0.000 2.515 50 Q HA 0.047 4.387 4.340 0.000 0.000 0.212 50 Q C 1.440 177.395 176.000 -0.074 0.000 0.970 50 Q CA 0.441 56.282 55.803 0.063 0.000 0.941 50 Q CB -0.010 28.858 28.738 0.216 0.000 0.998 50 Q HN 0.543 nan 8.270 nan 0.000 0.518 51 c N 1.037 119.593 118.600 -0.073 0.000 2.576 51 c HA 0.044 4.614 4.570 0.000 0.000 0.267 51 c C 1.010 175.020 174.090 -0.133 0.000 1.364 51 c CA -0.681 55.553 56.329 -0.158 0.000 1.723 51 c CB -0.991 41.476 42.510 -0.072 0.000 1.778 51 c HN 0.418 nan 8.230 nan 0.000 0.572 52 E N 1.492 121.640 120.200 -0.088 0.000 2.529 52 E HA -0.074 4.276 4.350 0.000 0.000 0.259 52 E C 0.844 177.388 176.600 -0.094 0.000 0.966 52 E CA 0.911 57.270 56.400 -0.068 0.000 0.937 52 E CB 0.266 29.942 29.700 -0.040 0.000 0.923 52 E HN 0.385 nan 8.360 nan 0.000 0.468 53 S N 3.920 119.575 115.700 -0.075 0.000 2.857 53 S HA -0.227 4.243 4.470 0.000 0.000 0.268 53 S C -0.338 174.204 174.600 -0.097 0.000 1.297 53 S CA 1.123 59.279 58.200 -0.074 0.000 1.280 53 S CB -1.199 61.961 63.200 -0.067 0.000 1.562 53 S HN 0.811 nan 8.310 nan 0.000 0.661 54 N N -0.830 117.796 118.700 -0.122 0.000 2.648 54 N HA -0.129 4.611 4.740 0.000 0.000 0.265 54 N C -1.511 173.909 175.510 -0.151 0.000 1.100 54 N CA 1.061 54.037 53.050 -0.123 0.000 0.715 54 N CB -0.988 37.455 38.487 -0.074 0.000 0.881 54 N HN 0.515 nan 8.380 nan 0.000 0.548 55 P HA -0.015 nan 4.420 nan 0.000 0.223 55 P C 0.104 177.335 177.300 -0.115 0.000 1.151 55 P CA 0.589 63.538 63.100 -0.252 0.000 0.787 55 P CB 0.205 31.533 31.700 -0.620 0.000 0.788 56 c N 1.891 120.433 118.600 -0.097 0.000 2.482 56 c HA 0.345 4.915 4.570 0.000 0.000 0.378 56 c C 1.253 175.314 174.090 -0.048 0.000 1.284 56 c CA -0.776 55.541 56.329 -0.019 0.000 1.826 56 c CB -1.309 41.212 42.510 0.019 0.000 2.473 56 c HN 0.125 nan 8.230 nan 0.000 0.562 57 L N 3.419 124.608 121.223 -0.057 0.000 2.469 57 L HA 0.393 4.734 4.340 0.000 0.000 0.253 57 L C 0.773 177.531 176.870 -0.187 0.000 1.143 57 L CA -0.413 54.371 54.840 -0.093 0.000 0.804 57 L CB 0.164 42.184 42.059 -0.066 0.000 1.214 57 L HN 0.669 nan 8.230 nan 0.000 0.476 58 N N 1.052 119.618 118.700 -0.224 0.000 2.740 58 N HA -0.188 4.552 4.740 0.000 0.000 0.248 58 N C 0.726 175.979 175.510 -0.429 0.000 1.062 58 N CA 1.077 53.873 53.050 -0.424 0.000 0.704 58 N CB -1.186 36.812 38.487 -0.815 0.000 0.968 58 N HN 1.063 nan 8.380 nan 0.000 0.547 59 G N -2.435 106.241 108.800 -0.206 0.000 2.179 59 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 59 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 59 G C 0.624 175.508 174.900 -0.027 0.000 0.977 59 G CA 0.810 45.848 45.100 -0.102 0.000 0.641 59 G HN 0.937 nan 8.290 nan 0.000 0.533 60 G N -0.307 108.444 108.800 -0.082 0.000 2.636 60 G HA2 0.513 4.473 3.960 0.000 0.000 0.246 60 G HA3 0.513 4.473 3.960 0.000 0.000 0.246 60 G C 0.261 175.247 174.900 0.144 0.000 1.216 60 G CA 0.998 46.113 45.100 0.024 0.000 0.854 60 G HN 1.406 nan 8.290 nan 0.000 0.572 61 S N -0.984 114.883 115.700 0.279 0.000 2.478 61 S HA 0.385 4.855 4.470 0.000 0.000 0.312 61 S C -0.327 174.380 174.600 0.178 0.000 1.094 61 S CA -0.832 57.496 58.200 0.214 0.000 1.081 61 S CB 0.742 64.089 63.200 0.244 0.000 1.007 61 S HN 0.829 nan 8.310 nan 0.000 0.475 62 c N 5.521 124.182 118.600 0.102 0.000 2.350 62 c HA 0.671 5.242 4.570 0.000 0.000 0.348 62 c C -0.213 173.935 174.090 0.097 0.000 1.260 62 c CA -0.549 55.840 56.329 0.100 0.000 1.966 62 c CB 0.072 42.585 42.510 0.006 0.000 2.380 62 c HN 0.966 nan 8.230 nan 0.000 0.535 63 K N 3.956 124.436 120.400 0.133 0.000 2.376 63 K HA 0.323 4.643 4.320 0.000 0.000 0.257 63 K C -1.036 175.639 176.600 0.124 0.000 0.939 63 K CA -0.264 56.085 56.287 0.103 0.000 0.809 63 K CB 1.153 33.711 32.500 0.095 0.000 1.121 63 K HN 0.859 nan 8.250 nan 0.000 0.425 64 D N 2.527 122.981 120.400 0.089 0.000 2.350 64 D HA 0.141 4.781 4.640 0.000 0.000 0.249 64 D C -0.649 175.700 176.300 0.081 0.000 1.119 64 D CA 0.421 54.479 54.000 0.097 0.000 0.886 64 D CB 0.948 41.785 40.800 0.061 0.000 1.195 64 D HN 0.369 nan 8.370 nan 0.000 0.437 65 D N 1.397 121.850 120.400 0.087 0.000 2.712 65 D HA 0.403 5.043 4.640 0.000 0.000 0.252 65 D C -0.211 176.117 176.300 0.045 0.000 1.123 65 D CA -0.540 53.492 54.000 0.053 0.000 1.109 65 D CB 0.607 41.431 40.800 0.038 0.000 1.313 65 D HN 0.326 nan 8.370 nan 0.000 0.629 66 I N 1.821 122.408 120.570 0.029 0.000 2.363 66 I HA 0.042 4.212 4.170 0.000 0.000 0.292 66 I C 0.416 176.548 176.117 0.024 0.000 1.075 66 I CA 0.207 61.521 61.300 0.025 0.000 1.333 66 I CB -0.221 37.789 38.000 0.016 0.000 1.415 66 I HN 0.366 nan 8.210 nan 0.000 0.502 67 N N 4.004 122.724 118.700 0.034 0.000 2.725 67 N HA -0.220 4.520 4.740 0.000 0.000 0.249 67 N C -0.729 174.803 175.510 0.038 0.000 1.103 67 N CA 1.115 54.186 53.050 0.035 0.000 0.707 67 N CB -0.473 38.026 38.487 0.020 0.000 1.043 67 N HN 0.889 nan 8.380 nan 0.000 0.553 68 S N -2.360 113.375 115.700 0.058 0.000 2.643 68 S HA 0.625 5.095 4.470 0.000 0.000 0.266 68 S C -1.136 173.529 174.600 0.108 0.000 1.130 68 S CA -0.608 57.608 58.200 0.026 0.000 0.817 68 S CB 1.375 64.541 63.200 -0.056 0.000 1.107 68 S HN 0.805 nan 8.310 nan 0.000 0.471 69 Y N -0.981 119.328 120.300 0.015 0.000 2.615 69 Y HA 0.900 5.450 4.550 -0.000 0.000 0.341 69 Y C -1.119 174.796 175.900 0.025 0.000 1.089 69 Y CA -1.018 57.094 58.100 0.020 0.000 1.049 69 Y CB 1.044 39.515 38.460 0.018 0.000 1.296 69 Y HN 0.804 nan 8.280 nan 0.000 0.470 70 E N 0.931 121.249 120.200 0.196 0.000 2.266 70 E HA 0.601 4.951 4.350 0.000 0.000 0.268 70 E C -1.560 175.189 176.600 0.249 0.000 0.879 70 E CA -1.024 55.450 56.400 0.123 0.000 0.762 70 E CB 2.331 32.084 29.700 0.087 0.000 1.199 70 E HN 0.711 nan 8.360 nan 0.000 0.422 71 c N 2.093 120.820 118.600 0.210 0.000 2.355 71 c HA 0.388 4.958 4.570 0.000 0.000 0.332 71 c C -0.587 173.617 174.090 0.190 0.000 1.255 71 c CA -0.803 55.647 56.329 0.201 0.000 1.792 71 c CB -0.335 42.269 42.510 0.157 0.000 2.300 71 c HN 0.802 nan 8.230 nan 0.000 0.515 72 W N 3.127 124.459 121.300 0.053 0.000 2.365 72 W HA 0.586 5.246 4.660 0.000 0.000 0.316 72 W C -0.618 175.924 176.519 0.038 0.000 1.164 72 W CA -0.107 57.265 57.345 0.045 0.000 1.204 72 W CB 0.670 30.153 29.460 0.039 0.000 1.213 72 W HN 0.661 nan 8.180 nan 0.000 0.539 73 c N 7.656 125.719 118.600 -0.896 0.000 2.493 73 c HA 0.545 5.115 4.570 0.000 0.000 0.326 73 c C -1.814 171.504 174.090 -1.288 0.000 1.200 73 c CA -1.372 54.494 56.329 -0.772 0.000 1.739 73 c CB 1.552 43.856 42.510 -0.343 0.000 2.300 73 c HN 0.502 nan 8.230 nan 0.000 0.500 74 P HA 0.047 nan 4.420 nan 0.000 0.269 74 P C -0.365 176.903 177.300 -0.054 0.000 1.217 74 P CA -0.222 62.642 63.100 -0.393 0.000 0.783 74 P CB 0.275 31.933 31.700 -0.070 0.000 0.898 75 F N 1.705 121.642 119.950 -0.021 0.000 2.623 75 F HA 0.238 4.765 4.527 -0.000 0.000 0.383 75 F C 1.557 177.384 175.800 0.045 0.000 1.077 75 F CA 2.230 60.242 58.000 0.020 0.000 1.268 75 F CB -0.399 38.635 39.000 0.056 0.000 1.053 75 F HN 0.630 nan 8.300 nan 0.000 0.571 76 G N 3.906 112.305 108.800 -0.669 0.000 2.213 76 G HA2 -0.258 3.702 3.960 0.000 0.000 0.226 76 G HA3 -0.258 3.702 3.960 0.000 0.000 0.226 76 G C -0.191 174.335 174.900 -0.623 0.000 0.992 76 G CA -0.119 44.612 45.100 -0.616 0.000 0.632 76 G HN 0.580 nan 8.290 nan 0.000 0.511 77 F N 0.999 120.788 119.950 -0.269 0.000 2.507 77 F HA 0.817 5.344 4.527 0.000 0.000 0.327 77 F C 0.632 176.302 175.800 -0.216 0.000 1.068 77 F CA -0.570 57.307 58.000 -0.205 0.000 0.965 77 F CB 1.870 40.763 39.000 -0.178 0.000 1.192 77 F HN 0.163 nan 8.300 nan 0.000 0.476 78 E N -0.358 119.854 120.200 0.020 0.000 2.368 78 E HA 0.670 5.020 4.350 0.000 0.000 0.257 78 E C -0.884 175.714 176.600 -0.002 0.000 1.022 78 E CA -0.829 55.550 56.400 -0.034 0.000 0.886 78 E CB 2.060 31.713 29.700 -0.079 0.000 1.740 78 E HN 0.880 nan 8.360 nan 0.000 0.456 79 G N 0.703 109.493 108.800 -0.016 0.000 2.730 79 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 79 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 79 G C 0.136 175.039 174.900 0.004 0.000 1.343 79 G CA 0.185 45.284 45.100 -0.002 0.000 0.826 79 G HN 0.485 nan 8.290 nan 0.000 0.582 80 K N 0.240 120.645 120.400 0.009 0.000 2.103 80 K HA -0.050 4.270 4.320 0.000 0.000 0.207 80 K C 1.540 178.183 176.600 0.073 0.000 1.048 80 K CA 2.512 58.807 56.287 0.014 0.000 0.930 80 K CB -0.095 32.404 32.500 -0.001 0.000 0.716 80 K HN 0.457 nan 8.250 nan 0.000 0.444 81 N N -0.644 118.103 118.700 0.078 0.000 2.282 81 N HA 0.096 4.836 4.740 0.000 0.000 0.240 81 N C -0.713 174.819 175.510 0.036 0.000 1.182 81 N CA 0.555 53.663 53.050 0.096 0.000 0.874 81 N CB 0.276 38.824 38.487 0.102 0.000 1.126 81 N HN 0.214 nan 8.380 nan 0.000 0.516 82 c N 1.939 120.552 118.600 0.023 0.000 4.432 82 c HA -0.109 4.461 4.570 0.000 0.000 0.294 82 c C 1.779 175.920 174.090 0.084 0.000 1.398 82 c CA 0.812 57.152 56.329 0.018 0.000 1.988 82 c CB -2.010 40.439 42.510 -0.102 0.000 1.251 82 c HN 0.585 nan 8.230 nan 0.000 0.791 83 E N -0.078 120.166 120.200 0.075 0.000 2.472 83 E HA 0.224 4.574 4.350 0.000 0.000 0.196 83 E C 0.463 177.114 176.600 0.085 0.000 1.033 83 E CA 0.422 56.870 56.400 0.081 0.000 0.886 83 E CB 0.234 29.962 29.700 0.046 0.000 0.944 83 E HN 0.798 nan 8.360 nan 0.000 0.492 84 L N 0.000 121.266 121.223 0.071 0.000 2.949 84 L HA 0.000 4.340 4.340 0.000 0.000 0.249 84 L CA 0.000 54.847 54.840 0.012 0.000 0.813 84 L CB 0.000 42.051 42.059 -0.012 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502